3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol

C16H14Cl2N2O3 — CID 168595682

IUPAC3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C16H14Cl2N2O3/c17-12-3-1-9(5-13(12)18)16-20-14-6-10(2-4-15(14)23-16)19-7-11(22)8-21/h1-6,11,19,21-22H,7-8H2
InChIKeyWPLPSVQWDWAEHR-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.57
Rot. Bonds5

About 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol

3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol (PubChem CID 168595682) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
PubChem CID168595682
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1
InChIInChI=1S/C16H14Cl2N2O3/c17-12-3-1-9(5-13(12)18)16-20-14-6-10(2-4-15(14)23-16)19-7-11(22)8-21/h1-6,11,19,21-22H,7-8H2
InChIKeyWPLPSVQWDWAEHR-UHFFFAOYSA-N
XLogP3.57
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol
CID 168596344
1-chloro-3-[[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]amino]propan-2-ol
CID 168638675
3-[5-(1,3-benzoxazol-2-yl)-2-chloroanilino]propane-1,2-diol
CID 168596162
1-chloro-3-[3-(5-chloro-1,3-benzoxazol-2-yl)anilino]propan-2-ol
CID 168639347
2-chloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683555
[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357851
1-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)anilino]-3-chloropropan-2-ol
CID 168638504
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoroacetamide
CID 17334912
2,5-dichloro-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3095805
3-(3-bromo-4-chloroanilino)propane-1,2-diol
CID 82850538
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 2995800
1-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]amino]-3-chloropropan-2-ol
CID 168638674

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol (CID 168595682) is 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol is OCC(O)CNc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1.
What is the InChIKey of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
The InChIKey is WPLPSVQWDWAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c17-12-3-1-9(5-13(12)18)16-20-14-6-10(2-4-15(14)23-16)19-7-11(22)8-21/h1-6,11,19,21-22H,7-8H2.
What are the key properties of 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol?
3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol has a molecular weight of 353.21 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]amino]propane-1,2-diol is sourced from PubChem (CID 168595682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).